N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

C18H24N6O3 — CID 118133361

IUPACN-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCOC)c3n2)CC1
InChIInChI=1S/C18H24N6O3/c1-3-15(25)24-7-4-12(5-8-24)22-14-11-21-17-16(23-14)13(10-20-17)18(26)19-6-9-27-2/h3,10-12H,1,4-9H2,2H3,(H,19,26)(H,20,21)(H,22,23)
InChIKeyMSTOIDWZPZAOPW-UHFFFAOYSA-N
MW372.43 g/mol
LogP0.92
Rot. Bonds7

About N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide

N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 118133361) has the molecular formula C18H24N6O3 and a molecular weight of 372.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID118133361
Molecular FormulaC18H24N6O3
Molecular Weight372.43 g/mol
Exact Mass372.19
IUPAC NameN-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESC=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCOC)c3n2)CC1
InChIInChI=1S/C18H24N6O3/c1-3-15(25)24-7-4-12(5-8-24)22-14-11-21-17-16(23-14)13(10-20-17)18(26)19-6-9-27-2/h3,10-12H,1,4-9H2,2H3,(H,19,26)(H,20,21)(H,22,23)
InChIKeyMSTOIDWZPZAOPW-UHFFFAOYSA-N
XLogP0.92
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 118133361) is N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is C=CC(=O)N1CCC(Nc2cnc3[nH]cc(C(=O)NCCOC)c3n2)CC1.
What is the InChIKey of N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is MSTOIDWZPZAOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3/c1-3-15(25)24-7-4-12(5-8-24)22-14-11-21-17-16(23-14)13(10-20-17)18(26)19-6-9-27-2/h3,10-12H,1,4-9H2,2H3,(H,19,26)(H,20,21)(H,22,23).
What are the key properties of N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide?
N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 0.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[(1-prop-2-enoylpiperidin-4-yl)amino]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 118133361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).